Péter R Nagy

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 24

Top Topics

Density Functional Theory

Helicobacter Pylori

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Journal of the American Chemical Society

Inorganic chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Dávid Mester, Péter R Nagy, Mihály Kállay
Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections. Journal of chemical theory and computation (2024)
Péter R Nagy
State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms. Chemical science (2024)
P Bernát Szabó, József Csóka, Mihály Kállay, Péter R Nagy
Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications. Journal of chemical theory and computation (2023)
Julián Meléndez Delgado, Péter R Nagy, Sameer Varma
Polarizable AMOEBA Model for Simulating Mg 2+ ·Protein·Nucleotide Complexes. Journal of chemical information and modeling (2023)
Benjamin X Shi, Andrea Zen, Venkat Kapil, Péter R Nagy, Andreas Grüneis, Angelos Michaelides
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments. Journal of the American Chemical Society (2023)
Mihály Kállay, Réka A Horváth, László Gyevi-Nagy, Péter R Nagy
Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach. Journal of chemical theory and computation 19 (1) (2022)
Anna Ott, Péter R Nagy, Zoltán Benkő
Stability of Carbocyclic Phosphinyl Radicals: Effect of Ring Size, Delocalization, and Sterics. Inorganic chemistry 61 (41) (2022)
Mihály Kállay, Réka A Horváth, László Gyevi-Nagy, Péter R Nagy
Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach. Journal of chemical theory and computation 19 (1) (2022)
Mihály Kállay, Réka A Horváth, László Gyevi-Nagy, Péter R Nagy
Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach. Journal of chemical theory and computation (2022)
Mihály Kállay, Réka A Horváth, László Gyevi-Nagy, Péter R Nagy
Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach. Journal of chemical theory and computation 19 (1) (2022)
Yasmine S Al-Hamdani, Péter R Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg, Alexandre Tkatchenko
Interactions between large molecules pose a puzzle for reference quantum mechanical methods. Nature communications 12 (1) (2021)
Vered Wineman-Fisher, Yasmine S Al-Hamdani, Péter R Nagy, Alexandre Tkatchenko, Sameer Varma
Improved description of ligand polarization enhances transferability of ion-ligand interactions. The Journal of chemical physics 153 (9) (2021)
László Gyevi-Nagy, Mihály Kállay, Péter R Nagy
Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications. Journal of chemical theory and computation 17 (2) (2021)
P Bernát Szabó, József Csóka, Mihály Kállay, Péter R Nagy
Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications. Journal of chemical theory and computation 17 (5) (2021)
Vered Wineman-Fisher, Julián Meléndez Delgado, Péter R Nagy, Eric Jakobsson, Sagar A Pandit, Sameer Varma
Transferable interactions of Li+ and Mg2+ ions in polarizable models. The Journal of chemical physics 153 (10) (2020)
Mihály Kállay, Péter R Nagy, Dávid Mester, Zoltán Rolik, Gyula Samu, József Csontos, József Csóka, P Bernát Szabó, László Gyevi-Nagy, Bence Hégely, István Ladjánszki, Lóránt Szegedy, Bence Ladóczki, Klára Petrov, Máté Farkas, Pál D Mezei, Ádám Ganyecz
The MRCC program system: Accurate quantum chemistry from water to proteins. The Journal of chemical physics 152 (7) (2020)
Dávid Mester, Péter R Nagy, Mihály Kállay
Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach. Journal of chemical theory and computation 15 (11) (2019)
Péter R Nagy, Mihály Kállay
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods. Journal of chemical theory and computation 15 (10) (2019)
László Gyevi-Nagy, Mihály Kállay, Péter R Nagy
Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications. Journal of chemical theory and computation 16 (1) (2019)
Péter R Nagy, Mihály Kállay
Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform. The Journal of chemical physics 146 (21) (2018)
Bence Hégely, Péter R Nagy, Mihály Kállay
Dual Basis Set Approach for Density Functional and Wave Function Embedding Schemes. Journal of chemical theory and computation 14 (9) (2018)
Dávid Mester, Péter R Nagy, Mihály Kállay
Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions. The Journal of chemical physics 146 (19) (2018)
Péter R Nagy, Gyula Samu, Mihály Kállay
Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications. Journal of chemical theory and computation 14 (8) (2018)
Tamás Földes, Ádám Madarász, Ágnes Révész, Zoltán Dobi, Szilárd Varga, Andrea Hamza, Péter R Nagy, Petri M Pihko, Imre Pápai
Stereocontrol in Diphenylprolinol Silyl Ether Catalyzed Michael Additions: Steric Shielding or Curtin-Hammett Scenario? Journal of the American Chemical Society 139 (47) (2017)